4-[[4-(methylamino)cyclohex-2-en-1-ylidene]amino]-6-(4-methylpiperazin-1-yl)-N-(5-phenyl-1H-pyrazol-3-yl)-1,3,5-triazin-2-amine

C24H30N10 — CID 91536624

About 4-[[4-(methylamino)cyclohex-2-en-1-ylidene]amino]-6-(4-methylpiperazin-1-yl)-N-(5-phenyl-1H-pyrazol-3-yl)-1,3,5-triazin-2-amine

4-[[4-(methylamino)cyclohex-2-en-1-ylidene]amino]-6-(4-methylpiperazin-1-yl)-N-(5-phenyl-1H-pyrazol-3-yl)-1,3,5-triazin-2-amine (PubChem CID 91536624) has the molecular formula C24H30N10 and a molecular weight of 458.57 g/mol. Its IUPAC name is 4-[[4-(methylamino)cyclohex-2-en-1-ylidene]amino]-6-(4-methylpiperazin-1-yl)-N-(5-phenyl-1H-pyrazol-3-yl)-1,3,5-triazin-2-amine.

Molecular Properties

• Compound Name: 4-[[4-(methylamino)cyclohex-2-en-1-ylidene]amino]-6-(4-methylpiperazin-1-yl)-N-(5-phenyl-1H-pyrazol-3-yl)-1,3,5-triazin-2-amine
• PubChem CID: 91536624
• Molecular Formula: C24H30N10
• Molecular Weight: 458.57 g/mol
• Exact Mass: 458.27
• IUPAC Name: 4-[[4-(methylamino)cyclohex-2-en-1-ylidene]amino]-6-(4-methylpiperazin-1-yl)-N-(5-phenyl-1H-pyrazol-3-yl)-1,3,5-triazin-2-amine
• SMILES: CNC1C=CC(=Nc2nc(Nc3cc(-c4ccccc4)[nH]n3)nc(N3CCN(C)CC3)n2)CC1
• InChI: InChI=1S/C24H30N10/c1-25-18-8-10-19(11-9-18)26-22-28-23(30-24(29-22)34-14-12-33(2)13-15-34)27-21-16-20(31-32-21)17-6-4-3-5-7-17/h3-8,10,16,18,25H,9,11-15H2,1-2H3,(H2,27,28,29,30,31,32)
• InChIKey: RTUVVMPJTUPHAH-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 110.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.57
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(methylamino)cyclohex-2-en-1-ylidene]amino]-6-(4-methylpiperazin-1-yl)-N-(5-phenyl-1H-pyrazol-3-yl)-1,3,5-triazin-2-amine?

The IUPAC name of 4-[[4-(methylamino)cyclohex-2-en-1-ylidene]amino]-6-(4-methylpiperazin-1-yl)-N-(5-phenyl-1H-pyrazol-3-yl)-1,3,5-triazin-2-amine (CID 91536624) is 4-[[4-(methylamino)cyclohex-2-en-1-ylidene]amino]-6-(4-methylpiperazin-1-yl)-N-(5-phenyl-1H-pyrazol-3-yl)-1,3,5-triazin-2-amine.

What is the SMILES notation for 4-[[4-(methylamino)cyclohex-2-en-1-ylidene]amino]-6-(4-methylpiperazin-1-yl)-N-(5-phenyl-1H-pyrazol-3-yl)-1,3,5-triazin-2-amine?

The canonical SMILES for 4-[[4-(methylamino)cyclohex-2-en-1-ylidene]amino]-6-(4-methylpiperazin-1-yl)-N-(5-phenyl-1H-pyrazol-3-yl)-1,3,5-triazin-2-amine is CNC1C=CC(=Nc2nc(Nc3cc(-c4ccccc4)[nH]n3)nc(N3CCN(C)CC3)n2)CC1.

What is the InChIKey of 4-[[4-(methylamino)cyclohex-2-en-1-ylidene]amino]-6-(4-methylpiperazin-1-yl)-N-(5-phenyl-1H-pyrazol-3-yl)-1,3,5-triazin-2-amine?

The InChIKey is RTUVVMPJTUPHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N10/c1-25-18-8-10-19(11-9-18)26-22-28-23(30-24(29-22)34-14-12-33(2)13-15-34)27-21-16-20(31-32-21)17-6-4-3-5-7-17/h3-8,10,16,18,25H,9,11-15H2,1-2H3,(H2,27,28,29,30,31,32).

What are the key properties of 4-[[4-(methylamino)cyclohex-2-en-1-ylidene]amino]-6-(4-methylpiperazin-1-yl)-N-(5-phenyl-1H-pyrazol-3-yl)-1,3,5-triazin-2-amine?

4-[[4-(methylamino)cyclohex-2-en-1-ylidene]amino]-6-(4-methylpiperazin-1-yl)-N-(5-phenyl-1H-pyrazol-3-yl)-1,3,5-triazin-2-amine has a molecular weight of 458.57 g/mol, XLogP of 2.77, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(methylamino)cyclohex-2-en-1-ylidene]amino]-6-(4-methylpiperazin-1-yl)-N-(5-phenyl-1H-pyrazol-3-yl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 91536624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).